Benjamin Aaron Helfrecht

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Rationalizing the structure and structure–property relations for complex materials such as polymers or biomolecules relies heavily on the identification of local atomic motifs, e.g., hydrogen bonds and secondary structure patterns, that are seen as buildin ...

Data analyses based on linear methods constitute the simplest, most robust, and transparent approaches to the automatic processing of large amounts of data for building supervised or unsupervised machine learning models. Principal covariates regression (PC ...

Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem explici ...

As the challenges in continued scaling of the integrated circuit technology escalate every generation, there is an urgent need to find viable solutions for both the front-end-of-line (transistors) and the back-end-of-line (interconnects). For the interconn ...

We have analyzed structural motifs in the Deem database of hypothetical zeolites to investigate whether the structural diversity found in this database can be well-represented by classical descriptors, such as distances, angles, and ring sizes, or whether ...

The work presented in this thesis combines supervised and unsupervised machine learning to examine structure-property relationships in databases of materials. While either supervised learning or unsupervised learning alone can be a powerful tool for assess ...

Zeolites are nanoporous alumino-silicate frameworks widely used as catalysts and adsorbents. Even though millions of siliceous networks can be generated by computer-aided searches, no new hypothetical framework has yet been synthesized. The needle-in-a-hay ...

Benjamin Aaron Helfrecht

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Atomic Motif Recognition in (Bio)Polymers: Benchmarks From the Protein Data Bank

Structure-property maps with Kernel principal covariates regression

i-PI 2.0: A universal force engine for advanced molecular simulations

Opportunities and challenges of 2D materials in back-end-of-line interconnect scaling

A new kind of atlas of zeolite building blocks

Structure-Property Relationships in Complex Materials by Combining Supervised and Unsupervised Machine Learning

Ranking the synthesizability of hypothetical zeolites with the sorting hat